#2,6-dimethoxy-Benzoquinone (Q-)       
#Agnes 7.9.08  
CONFLIST 26O        26OBK 26O01 26O-1 26ODM

NATOM    26ODM      0
NATOM    26OBK      0
NATOM    26O01      20
NATOM    26O-1      20

IATOM    26O01  C6  0
IATOM    26O01  C5  1
IATOM    26O01  H5  2
IATOM    26O01  H3  3
IATOM    26O01  C4  4
IATOM    26O01  C1  5
IATOM    26O01  C2  6
IATOM    26O01  C3  7
IATOM    26O01  CM6 8
IATOM    26O01  O1  9
IATOM    26O01  O4  10
IATOM    26O01  CM2 11
IATOM    26O01 2H1  12
IATOM    26O01 2H2  13
IATOM    26O01 2H3  14
IATOM    26O01 6H1  15
IATOM    26O01 6H2  16
IATOM    26O01 6H3  17
IATOM    26O01  O2  18
IATOM    26O01  O6  19
IATOM    26O-1  C6  0
IATOM    26O-1  C5  1
IATOM    26O-1  H5  2
IATOM    26O-1  H3  3
IATOM    26O-1  C4  4
IATOM    26O-1  C1  5
IATOM    26O-1  C2  6
IATOM    26O-1  C3  7
IATOM    26O-1  CM6 8
IATOM    26O-1  O1  9
IATOM    26O-1  O4  10
IATOM    26O-1  CM2 11
IATOM    26O-1 2H1  12
IATOM    26O-1 2H2  13
IATOM    26O-1 2H3  14
IATOM    26O-1 6H1  15
IATOM    26O-1 6H2  16
IATOM    26O-1 6H3  17
IATOM    26O-1  O2  18
IATOM    26O-1  O6  19


ATOMNAME 26O01    0  C6 
ATOMNAME 26O01    1  C5 
ATOMNAME 26O01    2  H5 
ATOMNAME 26O01    3  H3 
ATOMNAME 26O01    4  C4 
ATOMNAME 26O01    5  C1 
ATOMNAME 26O01    6  C2 
ATOMNAME 26O01    7  C3 
ATOMNAME 26O01    8  CM6 
ATOMNAME 26O01    9  O1 
ATOMNAME 26O01   10  O4 
ATOMNAME 26O01   11  CM2 
ATOMNAME 26O01   12 2H1
ATOMNAME 26O01   13 2H2
ATOMNAME 26O01   14 2H3
ATOMNAME 26O01   15 6H1
ATOMNAME 26O01   16 6H2
ATOMNAME 26O01   17 6H3
ATOMNAME 26O01   18  O2
ATOMNAME 26O01   19  O6
ATOMNAME 26O-1    0  C6
ATOMNAME 26O-1    1  C5
ATOMNAME 26O-1    2  H5
ATOMNAME 26O-1    3  H3
ATOMNAME 26O-1    4  C4
ATOMNAME 26O-1    5  C1
ATOMNAME 26O-1    6  C2
ATOMNAME 26O-1    7  C3
ATOMNAME 26O-1    8  CM6
ATOMNAME 26O-1    9  O1
ATOMNAME 26O-1   10  O4
ATOMNAME 26O-1   11  CM2
ATOMNAME 26O-1   12 2H1
ATOMNAME 26O-1   13 2H2
ATOMNAME 26O-1   14 2H3
ATOMNAME 26O-1   15 6H1
ATOMNAME 26O-1   16 6H2
ATOMNAME 26O-1   17 6H3
ATOMNAME 26O-1   18  O2
ATOMNAME 26O-1   19  O6


#1.Basic conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   26O01      0
PROTON   26O-1      0
PKA      26O01      0.0
PKA      26O-1      0.0 
ELECTRON 26O01      0
ELECTRON 26O-1      1
EM       26O01      0.0
EM       26O-1      -141
RXN      26O01      -2.73
RXN      26O-1      -14.976

#2.Structure connectivity
#NEUTRAL-----------
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|
CONNECT  26O01  C6  sp2        0    C5   0    C1   0    O6
CONNECT  26O01  C5  sp2        0    C6   0    C4   0    H5
CONNECT  26O01  H5  s          0    C5
CONNECT  26O01  H3  s          0    C3
CONNECT  26O01  C4  sp2        0    C5   0    C3   0    O4
CONNECT  26O01  C1  sp2        0    C6   0    C2   0    O1
CONNECT  26O01  C2  sp2        0    C1   0    C3   0    O2
CONNECT  26O01  C3  sp2        0    C4   0    C2   0    H3
CONNECT  26O01  CM6 sp3        0    O6   0   6H1   0   6H2   0   6H3  
CONNECT  26O01  CM2 sp3        0    O2   0   2H1   0   2H2   0   2H3   
CONNECT  26O01  O1  s          0    C1
CONNECT  26O01  O4  s          0    C4
CONNECT  26O01 2H1  s          0    CM2
CONNECT  26O01 2H2  s          0    CM2
CONNECT  26O01 2H3  s          0    CM2
CONNECT  26O01 6H1  s          0    CM6
CONNECT  26O01 6H2  s          0    CM6
CONNECT  26O01 6H3  s          0    CM6
CONNECT  26O01  O2  sp2        0    C2   0    CM2
CONNECT  26O01  O6  sp2        0    C6   0    CM6


#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|
CONNECT  26O-1  C6  sp2        0    C5   0    C1   0    O6
CONNECT  26O-1  C5  sp2        0    C6   0    C4   0    H5
CONNECT  26O-1  H5  s          0    C5
CONNECT  26O-1  H3  s          0    C3
CONNECT  26O-1  C4  sp2        0    C5   0    C3   0    O4
CONNECT  26O-1  C1  sp2        0    C6   0    C2   0    O1
CONNECT  26O-1  C2  sp2        0    C1   0    C3   0    O2
CONNECT  26O-1  C3  sp2        0    C4   0    C2   0    H3
CONNECT  26O-1  CM6 sp3        0    O6   0   6H1   0   6H2   0   6H3
CONNECT  26O-1  CM2 sp3        0    O2   0   2H1   0   2H2   0   2H3
CONNECT  26O-1  O1  s          0    C1
CONNECT  26O-1  O4  s          0    C4
CONNECT  26O-1 2H1  s          0    CM2
CONNECT  26O-1 2H2  s          0    CM2
CONNECT  26O-1 2H3  s          0    CM2
CONNECT  26O-1 6H1  s          0    CM6
CONNECT  26O-1 6H2  s          0    CM6
CONNECT  26O-1 6H3  s          0    CM6
CONNECT  26O-1  O2  sp2        0    C2   0    CM2
CONNECT  26O-1  O6  sp2        0    C6   0    CM6

#3.Atom Parameters: Partial charges and Radii
#23456789A123456789B123456789C
RADIUS   26O    C6  1.60
RADIUS   26O    C5  1.60
RADIUS   26O    H5  1.00
RADIUS   26O    H3  1.00
RADIUS   26O    C4  1.60
RADIUS   26O    C1  1.60
RADIUS   26O    C2  1.60
RADIUS   26O    C3  1.60
RADIUS   26O    O1  1.40
RADIUS   26O    O4  1.40
RADIUS   26O    CM6 1.60
RADIUS   26O    CM2 1.60
RADIUS   26O   2H1  1.00
RADIUS   26O   2H2  1.00
RADIUS   26O   2H3  1.00
RADIUS   26O   6H1  1.00
RADIUS   26O   6H2  1.00
RADIUS   26O   6H3  1.00
RADIUS   26O    O2  1.40
RADIUS   26O    O6  1.40



#NEUTRAL------
#23456789A123456789B123456789C
# opt ub3lyp/6-31++g(d,p)  nosymm pop=chelpg scf(maxcycle=200)   gk 7.31.06
CHARGE   26O01  O1  -0.43
CHARGE   26O01  C1   0.42
CHARGE   26O01  C4   0.67
CHARGE   26O01  O4  -0.53
CHARGE   26O01  C2   0.26
CHARGE   26O01  CM2  0.19
CHARGE   26O01  C3  -0.44
CHARGE   26O01  CM6  0.08
CHARGE   26O01  C5  -0.42
CHARGE   26O01  H3   0.18
CHARGE   26O01  C6   0.24
CHARGE   26O01  H5   0.19
CHARGE   26O01 2H1   0.03
CHARGE   26O01 2H2   0.03
CHARGE   26O01 2H3   0.03
CHARGE   26O01 6H1   0.057
CHARGE   26O01 6H2   0.057
CHARGE   26O01 6H3   0.057
CHARGE   26O01  O2  -0.34
CHARGE   26O01  O6  -0.31

# opt ub3lyp/6-31++g(d,p)  nosymm pop=chelpg scf(maxcycle=200)   Agnes 7.9.08
CHARGE   26O-1  O1  -0.60
CHARGE   26O-1  C1   0.27
CHARGE   26O-1  C4   0.61
CHARGE   26O-1  O4  -0.72
CHARGE   26O-1  C2   0.25
CHARGE   26O-1  CM2  0.32
CHARGE   26O-1  C3  -0.48
CHARGE   26O-1  CM6  0.31
CHARGE   26O-1  C5  -0.44
CHARGE   26O-1  H3   0.15
CHARGE   26O-1  C6   0.24
CHARGE   26O-1  H5   0.14
CHARGE   26O-1 2H1  -0.05 
CHARGE   26O-1 2H2  -0.04 
CHARGE   26O-1 2H3  -0.03 
CHARGE   26O-1 6H1  -0.07 
CHARGE   26O-1 6H2   0.00
CHARGE   26O-1 6H3  -0.04 
CHARGE   26O-1  O2  -0.39
CHARGE   26O-1  O6  -0.43
 
#TORSION  26O    HO2  O2   C2   C3   f      1.800         2    180.00
#ParaNam|Res  |Atom|Param/toggle
TRANS    26O          t

